Structure of PDB 7lh7 Chain B Binding Site BS01

Receptor Information
>7lh7 Chain B (length=135) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNRELVVDFLSYKLSQKGYMAAVKQALREAGDEFELRYRRAFSDLTSQLH
ITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKKMQVLV
SRIAAWMATYLNDHLEPWIQENGGWATFVELYGNN
Ligand information
Ligand IDXZM
InChIInChI=1S/C42H40F3N7O7S5/c43-42(44,45)63(55,56)37-23-30(13-14-34(37)46-28(16-17-51-19-21-59-22-20-51)25-60-29-8-2-1-3-9-29)64(57,58)50-39(54)35-26-61-41(48-35)52-18-15-27-7-6-10-31(32(27)24-52)38(53)49-40-47-33-11-4-5-12-36(33)62-40/h1-14,23,26,28,46H,15-22,24-25H2,(H,50,54)(H,47,49,53)/t28-/m1/s1
InChIKeyGSXZYBFDAFXVFZ-MUUNZHRXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)[S](=O)(=O)c1cc(ccc1N[CH](CCN2CCOCC2)CSc3ccccc3)[S](=O)(=O)NC(=O)c4csc(n4)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5
CACTVS 3.385FC(F)(F)[S](=O)(=O)c1cc(ccc1N[C@H](CCN2CCOCC2)CSc3ccccc3)[S](=O)(=O)NC(=O)c4csc(n4)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5
ACDLabs 12.01N1(Cc2c(CC1)cccc2C(=O)Nc4nc3c(cccc3)s4)c8scc(C(NS(c5cc(S(=O)(C(F)(F)F)=O)c(cc5)NC(CCN6CCOCC6)CSc7ccccc7)(=O)=O)=O)n8
OpenEye OEToolkits 2.0.7c1ccc(cc1)SC[C@@H](CCN2CCOCC2)Nc3ccc(cc3S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c4csc(n4)N5CCc6cccc(c6C5)C(=O)Nc7nc8ccccc8s7
OpenEye OEToolkits 2.0.7c1ccc(cc1)SCC(CCN2CCOCC2)Nc3ccc(cc3S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c4csc(n4)N5CCc6cccc(c6C5)C(=O)Nc7nc8ccccc8s7
FormulaC42 H40 F3 N7 O7 S5
NameN-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
ChEMBLCHEMBL3699067
DrugBank
ZINCZINC000169709945
PDB chain7lh7 Chain B Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7lh7 Structure-Based Design of A-1293102, a Potent and Selective BCL-XL Inhibitor
Resolution1.409 Å
Binding residue
(original residue number in PDB)		E96 F97 Y101 F105 S106 D107 L108 T109 L130 N136 W137 G138 R139 V141 A142 S145 F146 A149 F191 Y195 N197 N198
Binding residue
(residue number reindexed from 1)		E33 F34 Y38 F42 S43 D44 L45 T46 L67 N73 W74 G75 R76 V78 A79 S82 F83 A86 F128 Y132 N134 N135
Annotation score1
Binding affinityBindingDB: Ki=0.1nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:7lh7, PDBe:7lh7, PDBj:7lh7
PDBsum7lh7
PubMed
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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